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<p><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Dear Vipul,</span></p>
<p><br>
</p>
<p><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">I cannot run a test with your inputs now, only next week. Meanwhile, could you try please to use QE 6.4.1? You said previously that you have also a problem with GGA, so let's consider now
GGA and leave HSE for later. Does your PWscf calculation converge successfully? Does your turbo_davidson calculation crash or get stuck? </span></p>
<p><br>
</p>
<p><span style="color:rgb(33,33,33); font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont; font-size:13.333333015441895px"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">> </span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Note:
I am running the jobs parallel on 1 node with 16 cores.</span></span><br>
</p>
<p><span style="color:rgb(33,33,33); font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont; font-size:13.333333015441895px"><br>
</span></p>
<p><span style="color:rgb(33,33,33); font-family:Arial,Helvetica,sans-serif; font-size:12pt">From your output I see different number of cores: "</span><span style="color:rgb(33,33,33); font-family:Arial,Helvetica,sans-serif; font-size:12pt">Parallel version
(MPI), running on 28 processors</span><span style="color:rgb(33,33,33); font-family:Arial,Helvetica,sans-serif; font-size:12pt">". </span></p>
<p><span style="color:rgb(33,33,33); font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont; font-size:13.333333015441895px"><br>
</span></p>
<p><span style="color:rgb(33,33,33); font-family:Arial,Helvetica,sans-serif; font-size:12pt">When you are running turbo_spectrum with </span><span style="color:rgb(33,33,33); font-family:Arial,Helvetica,sans-serif; font-size:12pt">td = 'davidson', then </span><span style="color:rgb(33,33,33); font-family:Arial,Helvetica,sans-serif; font-size:12pt">itermax, </span><span style="color:rgb(33,33,33); font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont; font-size:13.333333015441895px"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">itermax0
(and I think "ipol"</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">) are useless.</span></span></p>
<p><span style="color:rgb(33,33,33); font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont; font-size:13.333333015441895px"><br>
</span></p>
<p><span style="color:rgb(33,33,33); font-family:Arial,Helvetica,sans-serif; font-size:12pt">Regards,</span></p>
<p><span style="color:rgb(33,33,33); font-family:Arial,Helvetica,sans-serif; font-size:12pt">Iurii</span></p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX <font color="808080">
<font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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+41 21 69 34 881</font></div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Vipul Shivaji Ghemud <vipul@physics.unipune.ac.in><br>
<b>Sent:</b> Friday, May 10, 2019 7:47:03 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] Absorption spectra of a bulk material</font>
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<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Thanks Iurii,<br>
Following are my files:<br>
<br>
scf:<br>
<br>
<br>
&control<br>
calculation = 'scf',<br>
restart_mode = 'from_scratch'<br>
prefix='cfts',<br>
verbosity = 'high',<br>
pseudo_dir = '/home/alk1/vipul/pseudo',<br>
outdir='./out'<br>
etot_conv_thr= 1.0D-5<br>
forc_conv_thr=1.0D-3<br>
/<br>
&system<br>
ibrav= 0,<br>
celldm(1) = 10.5257190370006<br>
nat= 16,<br>
ntyp= 4,<br>
ecutwfc=70,<br>
input_dft='HSE'<br>
nqx1=1,nqx2=1, nqx3=1,<br>
exx_fraction=0.25,<br>
screening_parameter=0.2,<br>
exxdiv_treatment='vcut_ws',<br>
x_gamma_extrapolation=.false,<br>
ecutvcut=30<br>
/<br>
&electrons<br>
diagonalization = 'david'<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.6<br>
conv_thr = 1.0d-8<br>
/<br>
ATOMIC_SPECIES<br>
Cu 63.549 Cu.pbe-mt_fhi.UPF<br>
Sn 118.71 Sn.pbe-mt_fhi.UPF<br>
Fe 55.845 Fe.pbe-mt_fhi.UPF<br>
S 32.07 S.pbe-mt_fhi.UPF<br>
ATOMIC_POSITIONS (angstrom)<br>
Cu 0 2.785 2.771075<br>
Cu 0 2.785 8.313225<br>
Cu 2.785 0 8.313225<br>
Cu 2.785 0 2.771075<br>
Fe 0 0 0<br>
Fe 2.785 2.785 5.54215<br>
Sn 0 0 5.54215<br>
Sn 2.785 2.785 0<br>
S 4.3029506682 4.3029506682 9.7212817851<br>
S 1.2670493318 1.2670493318 9.7212817851<br>
S 4.3029506682 1.2670493318 1.3630182149<br>
S 1.2670493318 4.3029506682 1.3630182149<br>
S 1.5179506682 1.5179506682 4.1791317851<br>
S 4.0520493318 4.0520493318 4.1791317851<br>
S 1.5179506682 4.0520493318 6.9051682149<br>
S 4.0520493318 1.5179506682 6.9051682149<br>
<br>
K_POINTS {gamma}<br>
<br>
CELL_PARAMETERS {alat}<br>
1 0 0<br>
0 1 0<br>
0 0 1.99<br>
<br>
#######################################33<br>
<br>
turbo_davidson (Input):<br>
<br>
&lr_input<br>
prefix = 'cfts'<br>
outdir = './out'<br>
/<br>
&lr_dav<br>
if_dft_spectrum = .true.<br>
p_nbnd_occ = 10<br>
p_nbnd_virt = 5<br>
num_init = 30<br>
/<br>
<br>
(Output)<br>
<br>
Program turboTDDFT v.6.1 (svn rev. 13369) starts on 8May2019 at 16: 2:30<br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",<br>
in publications or presentations arising from this work. More details at<br>
<a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br>
<br>
Parallel version (MPI), running on 28 processors<br>
R & G space division: proc/nbgrp/npool/nimage = 28<br>
<br>
Reading data from directory:<br>
./out/cfts.save<br>
Message from routine read_xml_file:<br>
file ./out/cfts.save not guaranteed to be safe for post-processing<br>
<br>
Info: using nr1, nr2, nr3 values from input<br>
<br>
Info: using nr1, nr2, nr3 values from input<br>
<br>
############################################<br>
<br>
turbo_spectrum (Input):<br>
<br>
<br>
&lr_input<br>
prefix = 'cfts',<br>
outdir ='./out',<br>
itermax = 10000<br>
itermax0 = 1500<br>
td = 'davidson'<br>
end = 4.0<br>
epsil = 0.004<br>
increment = 0.001<br>
start = 0.0<br>
ipol = 4<br>
plot_type = 2<br>
eign_file = 'cfts-dft.eigen'<br>
/<br>
<br>
<br>
Note: I am running the jobs parallel on 1 node with 16 cores.<br>
<br>
#################################################<br>
<br>
<br>
> Message: 10<br>
> Date: Thu, 9 May 2019 09:58:05 +0000<br>
> From: Timrov Iurii <iurii.timrov@epfl.ch><br>
> To: "users@lists.quantum-espresso.org"<br>
> <users@lists.quantum-espresso.org><br>
> Subject: Re: [QE-users] Absorption spectra of a bulk material<br>
> Message-ID: <a8b4278228094b1cb3b18498c6a68d58@epfl.ch><br>
> Content-Type: text/plain; charset="us-ascii"<br>
><br>
> Dear Vipul,<br>
><br>
><br>
> Please provide all input and output files of your calculations.<br>
><br>
><br>
> - It is recommended to use the latest version of QE;<br>
><br>
> - Concerning pseudos, have a look at SSSP:<br>
> <a href="https://www.materialscloud.org/discover/sssp/table/efficiency">https://www.materialscloud.org/discover/sssp/table/efficiency</a><br>
><br>
><br>
> Greetings,<br>
><br>
> Iurii<br>
><br>
><br>
> --<br>
> Dr. Iurii Timrov<br>
> Postdoctoral Researcher<br>
> STI - IMX - THEOS and NCCR - MARVEL<br>
> Swiss Federal Institute of Technology Lausanne (EPFL)<br>
> CH-1015 Lausanne, Switzerland<br>
> +41 21 69 34 881<br>
> <a href="http://people.epfl.ch/265334">http://people.epfl.ch/265334</a><br>
> ________________________________<br>
> From: users <users-bounces@lists.quantum-espresso.org> on behalf of Vipul<br>
> Shivaji Ghemud <vipul@physics.unipune.ac.in><br>
> Sent: Thursday, May 9, 2019 7:52:14 AM<br>
> To: users@lists.quantum-espresso.org<br>
> Subject: [QE-users] Absorption spectra of a bulk material<br>
><br>
> Dear all,<br>
><br>
> For a system (experimentally which is semi-conductor) with GGA calculation<br>
> I am getting band crossing i.e., no band gap. But, when I add HSE flags I<br>
> get around 2 eV gap (which is desired). I have optimized the parameters<br>
> and K-mesh (6 6 3 0 0 0). I want to calculate absorption coefficient of<br>
> this system. I first run the scf, followed by turbo_davidson file and<br>
> finally turbo_spectrum. But, while doing the turbo_davidson processing, I<br>
> am getting following output and the run stops:<br>
><br>
><br>
><br>
> " Program turboTDDFT v.6.1 (svn rev. 13369) starts on 8May2019 at 16:<br>
> 2:30<br>
><br>
> This program is part of the open-source Quantum ESPRESSO suite<br>
> for quantum simulation of materials; please cite<br>
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",<br>
> in publications or presentations arising from this work. More details<br>
> at<br>
> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br>
><br>
> Parallel version (MPI), running on 28 processors<br>
> R & G space division: proc/nbgrp/npool/nimage = 28<br>
><br>
> Reading data from directory:<br>
> ./out/cfts.save<br>
> Message from routine read_xml_file:<br>
> file ./out/cfts.save not guaranteed to be safe for post-processing<br>
><br>
> Info: using nr1, nr2, nr3 values from input<br>
><br>
> Info: using nr1, nr2, nr3 values from input<br>
> td.out (END) "<br>
><br>
><br>
> I am getting the same message for GGA calculation also. I have given<br>
> K_POINTS (GAMMA). Currently I am using .pbe-mt_fhi.UPF pseudopotential,<br>
> what type of pseudopotential is to be used ? Please suggest where am I<br>
> going wrong ?<br>
><br>
><br>
><br>
> Thanks in advance<br>
><br>
><br>
><br>
> --<br>
> Vipul S. Ghemud<br>
> Ph.D. student.<br>
> Dept of Physics,<br>
> SPPU, Ganeshkhind,<br>
> Pune- 411007.<br>
><br>
> _______________________________________________<br>
> Quantum Espresso is supported by MaX<br>
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> users mailing list users@lists.quantum-espresso.org<br>
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><br>
<br>
<br>
-- <br>
Vipul S. Ghemud<br>
Ph.D. student.<br>
Dept of Physics,<br>
SPPU, Ganeshkhind,<br>
Pune- 411007.<br>
<br>
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